1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine

C13H21NS — CID 63808194

IUPAC1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine
SMILESCCCCSc1ccc(CNC)c(C)c1
InChIInChI=1S/C13H21NS/c1-4-5-8-15-13-7-6-12(10-14-3)11(2)9-13/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyGECSBBBTSJGNPX-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.61
Rot. Bonds6

About 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine

1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine (PubChem CID 63808194) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine
PubChem CID63808194
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine
SMILESCCCCSc1ccc(CNC)c(C)c1
InChIInChI=1S/C13H21NS/c1-4-5-8-15-13-7-6-12(10-14-3)11(2)9-13/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyGECSBBBTSJGNPX-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
N-[(5-butylsulfanyl-2-methylphenyl)methyl]ethenamine
CID 129257237
5-butylsulfanyl-2-methylbenzenethiol
CID 155373301
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylphenyl]-N-methylmethanamine
CID 63807375
N-methyl-1-(2-methyl-4-propoxyphenyl)methanamine
CID 82553666
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
3-methyl-4-(methylaminomethyl)aniline
CID 45078678
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
CID 63805372
2-(2-amino-5-butylsulfanylphenyl)acetonitrile
CID 102625047
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine (CID 63808194) is 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine is CCCCSc1ccc(CNC)c(C)c1.
What is the InChIKey of 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine?
The InChIKey is GECSBBBTSJGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-5-8-15-13-7-6-12(10-14-3)11(2)9-13/h6-7,9,14H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine?
1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine has a molecular weight of 223.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanyl-2-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 63808194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).